CHEMBL1909991
similar to CHEMBL1910111 CHEMBL1910114 CHEMBL2441952
General
Type : Pyrrolidine,Pyridine
Chemical_Nomenclature : 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
Canonical SMILES : CC1=C(C(=C2CN(C(=O)C2=N1)C3=CC=CC=C3OC)C4=C(C=C(C=C4)Cl)Cl)CN
InChI : InChI=1S\/C22H19Cl2N3O2\/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2\/h3-9H,10-11,25H2,1-2H3
InChIKey : YFKUZVBMNGNFRI-UHFFFAOYSA-N
Other name(s) : SCHEMBL2702871,BDBM50356573,3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)-2-Methyl-5,6-Dihydro-7h-Pyrrolo[3,4-B]pyridin-7-One,KXA
MW : 428.31
Formula : C22H19Cl2N3O2
CAS_number :
PubChem : 15950383
UniChem : YFKUZVBMNGNFRI-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL1909991 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 3SX4 Crystal structure of human DPP-IV in complex with SA-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5H-pyrrolo[3,4-B]pyridin-7(6H)-one
Protein : human-DPP4
References (1)
| Title : 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site - Wang_2011_Bioorg.Med.Chem.Lett_21_6646 |
| Author(s) : Wang W , Devasthale P , Wang A , Harrity T , Egan D , Morgan N , Cap M , Fura A , Klei HE , Kish K , Weigelt C , Sun L , Levesque P , Li YX , Zahler R , Kirby MS , Hamann LG |
| Ref : Bioorganic & Medicinal Chemistry Lett , 21 :6646 , 2011 |
| Abstract : Wang_2011_Bioorg.Med.Chem.Lett_21_6646 |
| ESTHER : Wang_2011_Bioorg.Med.Chem.Lett_21_6646 |
| PubMedSearch : Wang_2011_Bioorg.Med.Chem.Lett_21_6646 |
| PubMedID: 21996520 |
| Gene_locus related to this paper: human-DPP4 |